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Stephan Irle

Showing results (51-60 of 162) with videos related to

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Inorganic Chemistry|May 25, 2017
Er<sup>3+</sup> Photoluminescence in Er<sub>2</sub>@C<sub>82</sub> and Er<sub>2</sub>C<sub>2</sub>@C<sub>82</sub> Metallofullerenes Elucidated by Density Functional TheoryJian Wang, Yuan-Yuan Zhao, Po-Heng Lee, et al.
Patterns (New York, N.Y.)|April 22, 2024
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithmsDebsindhu Bhowmik, Pei Zhang, Zachary Fox, et al.
Journal of the American Chemical Society|August 30, 2012
Single-walled carbon nanotube growth from chiral carbon nanorings: prediction of chirality and diameter influence on growth ratesHai-Bei Li, Alister J Page, Stephan Irle, et al.
Journal of Computational Chemistry|June 19, 2016
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computationHiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, et al.
Journal of the American Chemical Society|December 29, 2012
Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic forceXiong Chen, Matthew Addicoat, Stephan Irle, et al.
The Journal of Physical Chemistry. A|January 3, 2012
Substituent effects on twisted internal charge transfer excited states of N-borylated carbazoles and (diphenylamino)boranesJian Wang, Ying Wang, Takuhiro Taniguchi, et al.
ACS Omega|August 29, 2019
Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and SolutionKa Hung Lee, Udo Schnupf, Bobby G Sumpter, et al.
The Journal of Chemical Physics|September 1, 2006
Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surfaceStephan Irle, Zhi Wang, Guishan Zheng, et al.
Journal of the American Chemical Society|June 3, 2014
Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitorsYoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, et al.
The Journal of Chemical Physics|September 8, 2014
Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH₃OH)n (n = 2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulationsYoshifumi Nishimura, Yuan-Pern Lee, Stephan Irle, et al.
Pageof 17

Showing results (51-60 of 162) with videos related to

Sort By:
Pageof 17
Inorganic Chemistry|May 25, 2017
Er<sup>3+</sup> Photoluminescence in Er<sub>2</sub>@C<sub>82</sub> and Er<sub>2</sub>C<sub>2</sub>@C<sub>82</sub> Metallofullerenes Elucidated by Density Functional TheoryJian Wang, Yuan-Yuan Zhao, Po-Heng Lee, et al.
Patterns (New York, N.Y.)|April 22, 2024
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithmsDebsindhu Bhowmik, Pei Zhang, Zachary Fox, et al.
Journal of the American Chemical Society|August 30, 2012
Single-walled carbon nanotube growth from chiral carbon nanorings: prediction of chirality and diameter influence on growth ratesHai-Bei Li, Alister J Page, Stephan Irle, et al.
Journal of Computational Chemistry|June 19, 2016
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computationHiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, et al.
Journal of the American Chemical Society|December 29, 2012
Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic forceXiong Chen, Matthew Addicoat, Stephan Irle, et al.
The Journal of Physical Chemistry. A|January 3, 2012
Substituent effects on twisted internal charge transfer excited states of N-borylated carbazoles and (diphenylamino)boranesJian Wang, Ying Wang, Takuhiro Taniguchi, et al.
ACS Omega|August 29, 2019
Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and SolutionKa Hung Lee, Udo Schnupf, Bobby G Sumpter, et al.
The Journal of Chemical Physics|September 1, 2006
Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surfaceStephan Irle, Zhi Wang, Guishan Zheng, et al.
Journal of the American Chemical Society|June 3, 2014
Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitorsYoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, et al.
The Journal of Chemical Physics|September 8, 2014
Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH₃OH)n (n = 2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulationsYoshifumi Nishimura, Yuan-Pern Lee, Stephan Irle, et al.
Pageof 17